PubChemLite - 2043675-28-9 (C21H17F6NO7S)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)N(C2=C(C=C(C=C2)OC(F)(F)F)C(=O)OC)C(=O)C

InChI

InChI=1S/C21H17F6NO7S/c1-4-36(32,33)17-9-12(20(22,23)24)5-7-14(17)18(30)28(11(2)29)16-8-6-13(35-21(25,26)27)10-15(16)19(31)34-3/h5-10H,4H2,1-3H3

InChIKey

CEIUMHSOPADLII-UHFFFAOYSA-N

Compound name

methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	542.07028	211.2
[M+Na]+	564.05222	217.7
[M-H]-	540.05572	211.4
[M+NH4]+	559.09682	216.5
[M+K]+	580.02616	215.7
[M+H-H2O]+	524.06026	198.2
[M+HCOO]-	586.06120	217.7
[M+CH3COO]-	600.07685	246.3
[M+Na-2H]-	562.03767	209.5
[M]+	541.06245	212.5
[M]-	541.06355	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.07028

211.2

[M+Na]+

564.05222

217.7

[M-H]-

540.05572

211.4

[M+NH4]+

559.09682

216.5

[M+K]+

580.02616

215.7

[M+H-H2O]+

524.06026

198.2

[M+HCOO]-

586.06120

217.7

[M+CH3COO]-

600.07685

246.3

[M+Na-2H]-

562.03767

209.5

[M]+

541.06245

212.5

[M]-

541.06355

212.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2043675-28-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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